(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C38H45ClN4O5S — CID 157248421

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 157248421) has the molecular formula C38H45ClN4O5S and a molecular weight of 705.32 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 157248421
• Molecular Formula: C38H45ClN4O5S
• Molecular Weight: 705.32 g/mol
• Exact Mass: 704.28
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CC[C@H](C)N(Cc1ccccn1)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C38H45ClN4O5S/c1-4-9-26(3)43(23-31-11-6-7-19-40-31)49(46,47)41-37(45)28-13-17-36-34(21-28)42(22-29-12-15-32(29)35(44)5-2)24-38(25-48-36)18-8-10-27-20-30(39)14-16-33(27)38/h4-7,11,13-14,16-17,19-21,26,29,32,35,44H,1-2,8-10,12,15,18,22-25H2,3H3,(H,41,45)/t26-,29-,32+,35-,38-/m0/s1
• InChIKey: AWBCKQUINBTJTC-HQEIASFUSA-N
• XLogP: 6.22
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.32
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 157248421) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CC[C@H](C)N(Cc1ccccn1)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is AWBCKQUINBTJTC-HQEIASFUSA-N. The full InChI is InChI=1S/C38H45ClN4O5S/c1-4-9-26(3)43(23-31-11-6-7-19-40-31)49(46,47)41-37(45)28-13-17-36-34(21-28)42(22-29-12-15-32(29)35(44)5-2)24-38(25-48-36)18-8-10-27-20-30(39)14-16-33(27)38/h4-7,11,13-14,16-17,19-21,26,29,32,35,44H,1-2,8-10,12,15,18,22-25H2,3H3,(H,41,45)/t26-,29-,32+,35-,38-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 705.32 g/mol, XLogP of 6.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2S)-pent-4-en-2-yl]-(pyridin-2-ylmethyl)sulfamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 157248421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).